Molecular Docking And Biological Activity Of N- (4-Methoxy)-Benzoyl-N’-Phenylthiourea And N-(4- Trifluoro)-Benzoyl-N’-Phenylthiourea As Antibreast Cancer Candidates

Current breast cancer therapy does not always work optimally, and cases of resistance have been reported. Therefore, it is imperative to develop new effective drugs with minimal side effects through predictions of the epidermal growth factor receptor (EGFR) signalling pathway inhibition. Among chemicals with the potential as anticancer candidates for breast cancer are phenylthiourea derivatives. In this study, two phenylthiourea derivatives were synthesized: N- (4-methoxy)-benzoyl-N'-phenylthiourea and N-(4-trifluoromethyl)-benzoyl-N'-phenylthiourea. These compounds were docked with the EGFR receptor (code: 1M17.pdb) to predict their cytotoxic activity in silico using AutoDock tools. Furthermore, the microculture tetrazolium technique (MTT) was used to investigate in vitro cytotoxicity against MCF-7 cells. The in silico test revealed that the compounds N-(4-trifluoromethyl)-benzoyl-N'-phenylthiourea and N- (4-methoxy)-benzoyl-N'-phenylthiourea had a binding score of -8.2 and -7.3 kcal/mol, respectively, and the in vitro cytotoxic activity testing showed IC50 values of 0.37 mM and 0.38 mM, demonstrating significant EGFR inhibitory activity in MCF-7 cells. Therefore, it can be concluded that N-(4-trifluoromethyl)-benzoyl-N'-phenylthiourea has better cytotoxic activity than N-(4-methoxy)-benzoyl-N'-phenylthiourea